ACCESSION: MSBNK-RIKEN_IMS-LQA00075
RECORD_TITLE: PC(16:1/11,12-EpETE); LC-ESI-QTOF; MS2
DATE: 2023.12.21 (Created 2017.09.05)
AUTHORS: Ryohei Aoyagi, Kazutaka Ikeda, Yosuke Isobe, Makoto Arita; RIKEN Center for Integrative Medical Sciences, Japan
LICENSE: CC BY
COMMENT: RIKEN oxidized phospholipids

CH$NAME: PC(16:1/11,12-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₇₆NO₉P
CH$EXACT_MASS: 793.525767
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/CC1OC1C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C44H76NO9P/c1-6-8-10-12-14-15-16-17-18-19-22-26-30-34-43(46)50-38-40(39-52-55(48,49)51-37-36-45(3,4)5)53-44(47)35-31-27-23-20-21-25-29-33-42-41(54-42)32-28-24-13-11-9-7-2/h9,11,15-16,20,23-25,28-29,40-42H,6-8,10,12-14,17-19,21-22,26-27,30-39H2,1-5H3/b11-9-,16-15-,23-20-,28-24-,29-25-
CH$LINK: INCHIKEY SIBTYHKCHLLDSY-AYANNUEQSA-N
CH$LINK: PUBCHEM CID:134766693

AC$INSTRUMENT: Acquity UPLC Peptide BEH C18 column (50 x 2.1 mm; 1.7 um), Sciex TripleTOF5600
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30-50

MS$FOCUSED_ION: PRECURSOR_M/Z 852.5396225
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-004i-0031000900-9ccfd2a103acf8b3fb5f
PK$NUM_PEAK: 329
PK$PEAK: m/z int. rel.int.
  78.96013 7 12
  109.104 10 17
  135.1193 7 12
  135.1225 7 12
  149.0941 10 17
  149.0958 7 12
  149.0993 10 17
  149.1044 7 12
  163.1072 7 12
  163.1162 7 12
  167.0956 14 24
  167.0975 17 29
  167.0993 24 41
  167.1011 54 93
  167.1029 44 75
  167.1048 58 99
  167.1066 68 117
  167.1084 48 82
  167.1102 54 93
  167.1121 41 70
  167.1139 37 63
  167.1157 10 17
  167.1175 14 24
  167.1194 10 17
  167.1266 7 12
  168.0381 17 29
  168.0436 7 12
  168.0454 14 24
  168.0472 14 24
  168.0527 7 12
  177.0861 7 12
  179.0989 10 17
  179.1008 20 34
  179.1027 34 58
  179.1046 10 17
  179.1065 27 46
  179.1084 10 17
  179.1103 27 46
  179.1122 14 24
  179.114 17 29
  179.1159 10 17
  179.1178 7 12
  179.1292 7 12
  180.1106 7 12
  195.0948 14 24
  195.0967 17 29
  195.0987 17 29
  195.1007 7 12
  195.1026 17 29
  195.1046 7 12
  195.1066 14 24
  195.1125 7 12
  195.1421 7 12
  201.17 7 12
  207.0946 10 17
  207.1007 10 17
  207.1048 10 17
  207.1088 7 12
  207.1109 7 12
  208.0948 7 12
  208.0989 7 12
  208.1009 7 12
  208.103 10 17
  208.105 14 24
  208.1071 7 12
  208.1091 20 34
  208.1111 20 34
  208.1132 14 24
  208.1152 17 29
  208.1172 14 24
  208.1254 7 12
  208.1376 7 12
  219.1747 7 12
  224.0603 7 12
  224.0625 7 12
  224.0646 7 12
  224.0667 17 29
  224.0688 10 17
  224.0709 7 12
  224.073 14 24
  224.0751 7 12
  224.0773 20 34
  242.0758 7 12
  250.9545 7 12
  252.4431 7 12
  252.5843 7 12
  252.9253 7 12
  253.1902 7 12
  253.1924 10 17
  253.1947 14 24
  253.1969 34 58
  253.1991 34 58
  253.2014 89 153
  253.2036 79 135
  253.2059 207 355
  253.2081 186 319
  253.2104 229 392
  253.2126 291 499
  253.2148 358 613
  253.2171 253 434
  253.2193 284 487
  253.2216 262 449
  253.2238 238 408
  253.2261 189 324
  253.2283 134 230
  253.2306 110 188
  253.2328 55 94
  253.2351 52 89
  253.2373 38 65
  253.2395 10 17
  253.2418 14 24
  253.244 7 12
  254.2217 10 17
  255.1945 7 12
  255.1968 10 17
  255.2013 20 34
  255.2058 7 12
  255.208 20 34
  255.2103 14 24
  255.2126 31 53
  255.2148 17 29
  255.2171 20 34
  255.2193 17 29
  255.2216 10 17
  255.2238 27 46
  255.2261 7 12
  255.2283 7 12
  255.2328 7 12
  273.2114 7 12
  273.2301 7 12
  279.2428 7 12
  299.1775 7 12
  299.1848 7 12
  299.1872 7 12
  299.1897 17 29
  299.1921 7 12
  299.1945 24 41
  299.197 34 58
  299.1994 27 46
  299.2019 24 41
  299.2043 27 46
  299.2068 10 17
  299.2092 17 29
  299.2141 10 17
  299.2165 7 12
  299.2214 7 12
  317.1781 7 12
  317.1856 10 17
  317.1881 17 29
  317.1906 37 63
  317.1931 24 41
  317.1956 51 87
  317.1982 58 99
  317.2007 44 75
  317.2032 65 111
  317.2057 116 199
  317.2082 129 221
  317.2108 184 315
  317.2133 146 250
  317.2158 109 187
  317.2183 173 296
  317.2208 126 216
  317.2233 105 180
  317.2258 51 87
  317.2283 24 41
  317.2308 37 63
  317.2334 7 12
  317.2359 34 58
  317.2384 10 17
  317.2409 7 12
  317.2434 10 17
  318.2167 14 24
  389.188 7 12
  429.5922 7 12
  460.2694 7 12
  460.2724 10 17
  460.2755 24 41
  460.2815 7 12
  460.2845 20 34
  460.2906 7 12
  460.2936 10 17
  460.2966 7 12
  460.2997 7 12
  478.2654 10 17
  478.2685 14 24
  478.2715 24 41
  478.2747 24 41
  478.2777 17 29
  478.2808 34 58
  478.2839 41 70
  478.287 31 53
  478.2901 65 111
  478.2932 41 70
  478.2963 41 70
  478.2993 61 105
  478.3024 51 87
  478.3055 34 58
  478.3086 48 82
  478.3117 34 58
  478.3148 20 34
  478.3178 24 41
  478.3209 24 41
  478.324 7 12
  478.3271 7 12
  478.3302 7 12
  524.2643 7 12
  524.2676 7 12
  524.2708 7 12
  524.274 10 17
  524.2772 10 17
  524.2966 7 12
  524.3063 7 12
  542.269 7 12
  542.2723 10 17
  542.2789 7 12
  542.2822 14 24
  542.2854 20 34
  542.2887 10 17
  542.292 17 29
  542.2986 7 12
  542.3019 7 12
  542.3052 7 12
  542.3084 17 29
  542.3216 7 12
  733.4484 7 12
  765.4879 7 12
  776.0566 7 12
  776.1116 7 12
  778.4246 21 36
  778.4404 55 94
  778.4443 51 87
  778.4482 27 46
  778.4521 66 113
  778.4561 61 105
  778.46 54 93
  778.464 97 166
  778.4679 130 223
  778.4719 210 360
  778.4758 239 410
  778.4797 303 519
  778.4836 298 511
  778.4876 324 555
  778.4915 456 781
  778.4955 484 829
  778.4994 526 901
  778.5034 552 946
  778.5073 576 987
  778.5112 550 942
  778.5151 583 999
  778.5191 519 889
  778.523 578 990
  778.527 502 860
  778.5309 478 819
  778.5349 395 677
  778.5388 303 519
  778.5427 219 375
  778.5466 211 362
  778.5506 150 257
  778.5545 130 223
  778.5585 74 127
  778.5624 44 75
  778.5663 52 89
  778.5703 29 50
  778.5742 21 36
  778.5781 14 24
  778.5821 7 12
  778.586 12 21
  779.4721 10 17
  779.476 7 12
  779.48 17 29
  779.4839 7 12
  779.4879 14 24
  779.4918 10 17
  779.4957 20 34
  779.4997 10 17
  779.5036 17 29
  779.5115 17 29
  779.5154 27 46
  779.5194 17 29
  779.5233 14 24
  779.5272 20 34
  779.5312 17 29
  779.5352 7 12
  779.5391 10 17
  779.543 14 24
  779.5509 10 17
  779.5588 7 12
  793.4398 7 12
  793.4677 10 17
  793.4756 7 12
  793.4796 10 17
  793.4875 14 24
  793.4915 7 12
  793.5034 7 12
  793.5074 10 17
  852.4698 14 24
  852.4821 7 12
  852.4904 10 17
  852.4945 14 24
  852.4986 14 24
  852.5027 31 53
  852.5068 17 29
  852.511 37 63
  852.5151 31 53
  852.5192 41 70
  852.5233 27 46
  852.5275 34 58
  852.5316 31 53
  852.5357 27 46
  852.5398 41 70
  852.5439 58 99
  852.548 71 122
  852.5521 61 105
  852.5563 71 122
  852.5604 48 82
  852.5645 58 99
  852.5686 75 129
  852.5728 51 87
  852.5768 37 63
  852.581 27 46
  852.5851 27 46
  852.5892 17 29
  852.5933 10 17
  852.5975 10 17
  852.6016 10 17
  852.6098 10 17
  852.6304 7 12
  852.6345 7 12
  852.6592 7 12
//